4-[[4-[(6-hydroxy-5-methylnaphthalen-2-yl)sulfonylamino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid

C26H22N6O9S3 — CID 21022750

IUPAC4-[[4-[(6-hydroxy-5-methylnaphthalen-2-yl)sulfonylamino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
SMILESCc1c(O)ccc2cc(S(=O)(=O)Nc3nc(Nc4ccc(S(=O)(=O)O)cc4)nc(Nc4ccc(S(=O)(=O)O)cc4)n3)ccc12
InChIInChI=1S/C26H22N6O9S3/c1-15-22-12-11-21(14-16(22)2-13-23(15)33)42(34,35)32-26-30-24(27-17-3-7-19(8-4-17)43(36,37)38)29-25(31-26)28-18-5-9-20(10-6-18)44(39,40)41/h2-14,33H,1H3,(H,36,37,38)(H,39,40,41)(H3,27,28,29,30,31,32)
InChIKeyIWQHRHKSPISDPK-UHFFFAOYSA-N
MW658.70 g/mol
LogP3.82
Rot. Bonds9

About 4-[[4-[(6-hydroxy-5-methylnaphthalen-2-yl)sulfonylamino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid

4-[[4-[(6-hydroxy-5-methylnaphthalen-2-yl)sulfonylamino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (PubChem CID 21022750) has the molecular formula C26H22N6O9S3 and a molecular weight of 658.70 g/mol. Its IUPAC name is 4-[[4-[(6-hydroxy-5-methylnaphthalen-2-yl)sulfonylamino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[4-[(6-hydroxy-5-methylnaphthalen-2-yl)sulfonylamino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
PubChem CID21022750
Molecular FormulaC26H22N6O9S3
Molecular Weight658.70 g/mol
Exact Mass658.06
IUPAC Name4-[[4-[(6-hydroxy-5-methylnaphthalen-2-yl)sulfonylamino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
SMILESCc1c(O)ccc2cc(S(=O)(=O)Nc3nc(Nc4ccc(S(=O)(=O)O)cc4)nc(Nc4ccc(S(=O)(=O)O)cc4)n3)ccc12
InChIInChI=1S/C26H22N6O9S3/c1-15-22-12-11-21(14-16(22)2-13-23(15)33)42(34,35)32-26-30-24(27-17-3-7-19(8-4-17)43(36,37)38)29-25(31-26)28-18-5-9-20(10-6-18)44(39,40)41/h2-14,33H,1H3,(H,36,37,38)(H,39,40,41)(H3,27,28,29,30,31,32)
InChIKeyIWQHRHKSPISDPK-UHFFFAOYSA-N
XLogP3.82
TPSA237.87 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500658.70
LogP ≤ 53.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(6-hydroxy-5-methylnaphthalen-2-yl)sulfonylamino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
The IUPAC name of 4-[[4-[(6-hydroxy-5-methylnaphthalen-2-yl)sulfonylamino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (CID 21022750) is 4-[[4-[(6-hydroxy-5-methylnaphthalen-2-yl)sulfonylamino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.
What is the SMILES notation for 4-[[4-[(6-hydroxy-5-methylnaphthalen-2-yl)sulfonylamino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
The canonical SMILES for 4-[[4-[(6-hydroxy-5-methylnaphthalen-2-yl)sulfonylamino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is Cc1c(O)ccc2cc(S(=O)(=O)Nc3nc(Nc4ccc(S(=O)(=O)O)cc4)nc(Nc4ccc(S(=O)(=O)O)cc4)n3)ccc12.
What is the InChIKey of 4-[[4-[(6-hydroxy-5-methylnaphthalen-2-yl)sulfonylamino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
The InChIKey is IWQHRHKSPISDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O9S3/c1-15-22-12-11-21(14-16(22)2-13-23(15)33)42(34,35)32-26-30-24(27-17-3-7-19(8-4-17)43(36,37)38)29-25(31-26)28-18-5-9-20(10-6-18)44(39,40)41/h2-14,33H,1H3,(H,36,37,38)(H,39,40,41)(H3,27,28,29,30,31,32).
What are the key properties of 4-[[4-[(6-hydroxy-5-methylnaphthalen-2-yl)sulfonylamino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
4-[[4-[(6-hydroxy-5-methylnaphthalen-2-yl)sulfonylamino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid has a molecular weight of 658.70 g/mol, XLogP of 3.82, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(6-hydroxy-5-methylnaphthalen-2-yl)sulfonylamino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is sourced from PubChem (CID 21022750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).